Structural stability, band structure and optical properties of different BiVO4 phases under pressure

Yuan, Yun; Huang, Yuhong; Ma, Fang; Zhang, Zongquan; Wei, Xiumei; Zhu, Gangqiang

doi:10.1007/s10853-016-9951-2

Cited by 17 publications

(13 citation statements)

References 32 publications

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“…The excellent agreement found between theory and experiments for the behaviour of the Raman modes of the low-pressure phase [40] suggests that calculations can be In this paragraph, we will describe the contribution made by ab-initio calculations to the understanding of HP behaviour of the band structure of AVO4 vanadates. Calculations have not only helped to grasp the influence of pressure on the electronic band gap of different polymorphs, but have also contributed to reach a systematic understanding of AVO4 vanadates [34,37,43,44,145,147,148,149]. The most relevant conclusions obtained from calculations are that the electronic structure of orthovanadates near the Fermi level originates largely from the molecular orbitals of the vanadate ion.…”

Section: Theoretical Studiesmentioning

confidence: 99%

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Recent progress on the characterization of the high-pressure behaviour of AVO4 orthovanadates

Errandonea

Garg

2018

Progress in Materials Science

115

143

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AVO4 orthovanadates are materials of fundamental and technological importance due to the large variety of functional properties exhibited by them. These materials have potential applications such as scintillators, thermophosphors, photocatalysts, and cathodoluminescence materials among others. They are also used as laser-host crystals.Studies at high pressures and temperatures are helpful for understanding the physical properties of the solid state, in particular, the phase behaviour of AVO4 materials. For instance, they have contributed to the understanding of the macroscopic properties of orthovanadates in terms of microscopic mechanisms. A great progress has been made in the last decade towards the study of the pressure-effects on the structural, vibrational, and electronic properties of AVO4 compounds. Thanks to the combination of experimental and theoretical studies, novel metastable structures with interesting * Corresponding author, Email: daniel.errandonea@uv.es, Fax: (34) 96 3543146, Tel.: (34) 96 354 4475 physical properties have been discovered and the high-pressure structural sequence followed by AVO4 oxides has been understood. In this article, we will review highpressure studies carried out on the phase behaviour of different AVO4 compounds. The studied materials include rare-earth orthovanadates and other compounds; for example, BiVO4, FeVO4, CrVO4, and InVO4. In particular, we will focus on discussing the results obtained by different research groups, who have extensively studied orthovanadates up to pressures exceeding 50 GPa. We will make a systematic presentation and discussion of the different results reported in the literature. In addition, with the aim of contributing to the improvement of the actual understanding of the high-pressure properties of ternary oxides, the high-pressure behaviour of orhovanadates will be compared with related compounds; including phosphates, chromates, and arsenates. The behaviour of nanomaterials under compression will also be briefly described and compared with their bulk counterpart. Finally, the implications of the reported studies on technological developments and geophysics will be commented and possible directions for the future studies will be proposed.

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Section: Theoretical Studiesmentioning

confidence: 99%

“…The properties of BiVO4 under high pressure have been explored using firstprinciples calculations [147]. These studies focused on the mechanical properties.…”

Section: Different Polymorphs Of Bivo4mentioning

confidence: 99%

Recent progress on the characterization of the high-pressure behaviour of AVO4 orthovanadates

Errandonea

Garg

2018

Progress in Materials Science

115

143

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“…To determine the oxygen source of the reaction product, gas chromatography-mass spectrometer (GC-MS) test was applied to detect 16 O 2 and 18 O 2 . As shown in Figure 5d, the retention time of 16 O 2 and 16 O 2 from H 2 16 O are earlier than that of 18 O 2 from H 2 18 O. GC-MS analysis (shown in the inset of Figure 5d) further shows that the main product with H 2 16 O as the oxygen source is 16 O 2 (m/z = 32), while the main product with H 2 18 O as the oxygen source is 18 O 2 (m/z = 36). Therefore, it is clear that the photocatalytic reaction product originates from the H 2 O splitting.…”

Section: Photocatalytic Activity Of Bivomentioning

confidence: 82%

“…The mismatch strain at interface will adjust its physical and chemical properties. [17][18][19][20][21] Zheng et al have reported the textured substrate accumulating strain locally greatly enhances the light absorption and surface reaction of the BiVO 4 photoanode, reducing the total amount of light absorber required. [22] Minseok Choi theoretically reported the tensile strain makes the CBM energy in s-m BiVO 4 very close to H + /H 2 level, while the CBM energy in z-t BiVO 4 shifts upward or even higher than this level.…”

Section: Introductionmentioning

confidence: 99%

Strain Adjustment Realizes the Photocatalytic Overall Water Splitting on Tetragonal Zircon BiVO₄

et al. 2022

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Overall water splitting to generate H 2 and O 2 is vital in solving energy problem. It is still a great challenge to seek efficient visible light photocatalyst to realize overall water splitting. In this work, the tetragonal zircon BiVO 4 is prepared by epitaxial growth on FTO substrate and its overall water splitting reaction is studied. Under the influence of epitaxial strain, the conduction band position shifts negatively and beyond H + /H 2 reduction potential (0 V vs NHE), which enables it to possess the photocatalytic hydrogen evolution activity. After loading cocatalysts, the overall water splitting (𝝀 > 400 nm) is realized (H 2 : ≈65.7 μmol g −1 h −1 , O 2 : ≈32.6 μmol g −1 h −1 ), and the value of solar hydrogen conversion efficiency is 0.012%. The single-particle photoluminescence (PL) spectra and PL decay kinetics tests demonstrate the cocatalysts are beneficial to the separation and transfer of carriers. The new strategy of adjusting the band structure by strain is provided.

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“…In addition, Errandonea et al found a monoclinic‐to‐monoclinic transition when monazite‐type LaVO 4 is squeezed up to about 12 GPa at room temperature, and there might be important changes of the electronic properties. Yuan et al found that the stable phase of BiVO 4 is pressure dependent, and monoclinic phase becomes the most stable one under pressure of 4–8 GPa, moreover, the band gap and the optical response of BiVO 4 are tunable, in addition, the oxygen vacancy can be stably exist in BiVO 4 , and improve the light absorption and photocatalytic properties significantly.…”

Section: Introductionmentioning

confidence: 99%

Structural Stability, Electronic, and Optical Properties of BiVO₄ With Oxygen Vacancy Under Pressure

Huang

Yuan

et al. 2018

Physica Status Solidi (b)

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In this paper, first‐principles calculations are performed to investigate the elastic constants, structural stability, electronic properties, and optical properties of ideal BiVO4 and BiVO4 with oxygen vacancy (Vo‐BiVO4) under equivalent hydrostatic and z‐axial pressure. It is found that the structural stability of the material is not affected and the indirect band‐gap is well kept in BiVO4 and Vo‐BiVO4, independent of the applied pressure. Essentially, as the equivalent hydrostatic and z‐axial pressure is increased, the hybridization of O 2p, V 3d, and Bi 6s orbitals will be enhanced in the ideal BiVO4, while the hybridization of O 2p, V 3d, and Bi 6p orbitals is enhanced in Vo‐BiVO4. Moreover, the band edges are shifted to lower energies under pressure, resulting in substantially reduced band gap, which might facilitate the photocatalytic performance. The shape of the optical spectrum of ideal BiVO4 displays an exponential form while that of Vo‐BiVO4 shows leaf‐like form in the low energy range, although they have similar shapes in the whole energy range. The absorption amount increases with the increase of z‐axial pressure, which might improve the visible light absorption.

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Structural stability, band structure and optical properties of different BiVO4 phases under pressure

Cited by 17 publications

References 32 publications

Recent progress on the characterization of the high-pressure behaviour of AVO4 orthovanadates

Recent progress on the characterization of the high-pressure behaviour of AVO4 orthovanadates

Strain Adjustment Realizes the Photocatalytic Overall Water Splitting on Tetragonal Zircon BiVO₄

Structural Stability, Electronic, and Optical Properties of BiVO₄ With Oxygen Vacancy Under Pressure

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Structural stability, band structure and optical properties of different BiVO4 phases under pressure

Cited by 17 publications

References 32 publications

Recent progress on the characterization of the high-pressure behaviour of AVO4 orthovanadates

Recent progress on the characterization of the high-pressure behaviour of AVO4 orthovanadates

Strain Adjustment Realizes the Photocatalytic Overall Water Splitting on Tetragonal Zircon BiVO4

Structural Stability, Electronic, and Optical Properties of BiVO4 With Oxygen Vacancy Under Pressure

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Strain Adjustment Realizes the Photocatalytic Overall Water Splitting on Tetragonal Zircon BiVO₄

Structural Stability, Electronic, and Optical Properties of BiVO₄ With Oxygen Vacancy Under Pressure